Introduction to Molecular Dynamics for Quantum Chemists – FTIR

10 September 2020

Next up in the series of videos by our experts is Rosa, who will give an introduction to Molecular Dynamics for quantum chemists.

She will show how to use MD with electronic structure methods (DFTB) to calculate infrared spectra of molecules, including anharmonic effects. She will also show it’s the only way to simulate FTIR spectra of larger and more complex systems such as liquid water.